中文摘要：

由于在天体物理、光解离等方面的重要性，碱金属卤化物受到广泛关注，LiF分子作为典型的碱金属卤化物代表取得了大量研究成果．LiHF势能面反映了该分子体系中三个原子间相互作用势随核坐标变化的情况，是认识Li＋HF-LiF＋H化学反应的重要途径．对进一步研究LiHF体系有重要意义．我们用单双激发耦合簇理论方法和aug-cc-pv5z基组计算了LiHF体系的基态能量．采用了PIP-NN方法进行拟合，得到了一个新的高精度势能面．

英文摘要：

LiF molecule has attracted much attention for its ideal prototype of alkali halide, and it plays a ver- y important part in the study of astrophysics and photodissociation with a great deal of works having been performed on LiF molecule for years. The potential energy surface （PES） of LiHF system reveals that the interaction potential changes with the nuclear coordinate. To construct a rather accurate LiHF PES is a crucial way to research the Li＋ HF--＊LiF＋H reaction, as well as to further study LiHF system. In this work, high-level ab initio calculations for the potential energy surface（PES） have been carried out for the ground state of LiHF with PIP-NN fitting method.